Water → N-(1-(5-chlorobenzo[d][1,3]dioxol-7-yl)ethyl)-2-(methylsulfonyl)-5-(piperazin-1-yl)benzenamine

HRID 157656Notes

Reaction equation

HRID 157656 reaction equation
[CH2:59]1[CH2:60][NH:61][CH2:62][CH2:63][NH:64]1.[CH3:65][N:66]([CH3:67])[CH:68]=[O:69].[CH3:70][C:71]#[N:72].[CH:26]([N:27]([CH:28]([CH3:29])[CH3:30])[CH2:31][CH3:32])([CH3:33])[CH3:34].[Cl:1][c:2]1[cH:3][c:4]([CH:5]([NH2:6])[CH3:7])[c:8]2[c:12]([cH:13]1)[O:11][CH2:10][O:9]2.[Cl:35][c:36]1[cH:37][c:38]2[c:39]([c:43]([CH:45]([CH3:46])[NH:47][c:48]3[c:49]([S:55](=[O:56])(=[O:57])[CH3:58])[cH:50][cH:51][c:52]([F:54])[cH:53]3)[cH:44]1)[O:40][CH2:41][O:42]2.[F:14][c:15]1[cH:16][c:17]([F:18])[cH:19][cH:20][c:21]1[S:22]([CH3:23])(=[O:24])=[O:25].[OH2:73]>>[Cl:35][c:36]1[cH:37][c:38]2[c:39]([c:43]([CH:45]([CH3:46])[NH:47][c:48]3[c:49]([S:55](=[O:56])(=[O:57])[CH3:58])[cH:50][cH:51][c:52]([N:61]4[CH2:60][CH2:59][NH:64][CH2:63][CH2:62]4)[cH:53]3)[cH:44]1)[O:40][CH2:41][O:42]2

Participants

9

Reactant 8

HCID 962WaterHCID 4837PiperazineHCID 6228DimethylformamideHCID 6342AcetonitrileHCID 81531DiisopropylethylamineHCID 27583362,4-Difluoro-1-(methylsulfonyl)benzeneHCID 587073381-(5-Chlorobenzo[d][1,3]dioxol-7-yl)ethanamineHCID 67147537N-(1-(5-chlorobenzo[d][1,3]dioxol-7-yl)ethyl)-5-fluoro-2-(methylsulfonyl)benzenamine

Product 1

HCID 58707264N-(1-(5-chlorobenzo[d][1,3]dioxol-7-yl)ethyl)-2-(methylsulfonyl)-5-(piperazin-1-yl)benzenamine

Sources & evidence

ORD record
ord-29f43fd8defe4fceb61e01843bdf24cd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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